[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C20H19F2N2O2S+ — CID 8756043

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)Nc1ccccc1SC(F)F
InChIInChI=1S/C20H18F2N2O2S/c21-20(22)27-17-11-5-4-9-15(17)24-18(25)13-23-19(16-10-6-12-26-16)14-7-2-1-3-8-14/h1-12,19-20,23H,13H2,(H,24,25)/p+1/t19-/m0/s1
InChIKeyVUQCISIEBFWOFV-IBGZPJMESA-O
MW389.45 g/mol
LogP3.89
Rot. Bonds8

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8756043) has the molecular formula C20H19F2N2O2S+ and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8756043
Molecular FormulaC20H19F2N2O2S+
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)Nc1ccccc1SC(F)F
InChIInChI=1S/C20H18F2N2O2S/c21-20(22)27-17-11-5-4-9-15(17)24-18(25)13-23-19(16-10-6-12-26-16)14-7-2-1-3-8-14/h1-12,19-20,23H,13H2,(H,24,25)/p+1/t19-/m0/s1
InChIKeyVUQCISIEBFWOFV-IBGZPJMESA-O
XLogP3.89
TPSA58.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8755105
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8696091
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696127
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755693
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8695957
[(R)-furan-2-yl(phenyl)methyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8696199
[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[(S)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]azanium
CID 8756495
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
[(R)-furan-2-yl(phenyl)methyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 8695941
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8755919
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8756529

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8756043) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is O=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is VUQCISIEBFWOFV-IBGZPJMESA-O. The full InChI is InChI=1S/C20H18F2N2O2S/c21-20(22)27-17-11-5-4-9-15(17)24-18(25)13-23-19(16-10-6-12-26-16)14-7-2-1-3-8-14/h1-12,19-20,23H,13H2,(H,24,25)/p+1/t19-/m0/s1.
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 389.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).